Decomposition mechanism of 3-N-morpholinosydnonimine (SIN-1)--a density functional study on intrinsic structures and reactivities.

Selected intrinsic aspects of the mode of action of 3- N-morpholinosydnonimine (SIN-1) and its follow-up products are investigated by means of density functional theory. Besides the well known radical-cationic Feelisch-Schoenafinger pathway, an alternative anionic route via a neutral radical is proposed and included in the study. The individual reaction pathways are followed. Most notably, the overall activation barrier for the cationic route is calculated to be 184.04 kcal mol(-1), while the one for the anionic route is predicted to be more favorable with 14.09 kcal mol(-1).